2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid

C15H18F3N3O2 — CID 136570150

IUPAC2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CN2CCC(c3nccc(C(F)(F)F)n3)C2)CC1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)11-1-5-19-13(20-11)10-2-6-21(8-10)9-14(3-4-14)7-12(22)23/h1,5,10H,2-4,6-9H2,(H,22,23)
InChIKeyOFNDRQPIJIGLOG-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid

2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid (PubChem CID 136570150) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid
PubChem CID136570150
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CN2CCC(c3nccc(C(F)(F)F)n3)C2)CC1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)11-1-5-19-13(20-11)10-2-6-21(8-10)9-14(3-4-14)7-12(22)23/h1,5,10H,2-4,6-9H2,(H,22,23)
InChIKeyOFNDRQPIJIGLOG-UHFFFAOYSA-N
XLogP2.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid (CID 136570150) is 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid is O=C(O)CC1(CN2CCC(c3nccc(C(F)(F)F)n3)C2)CC1.
What is the InChIKey of 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid?
The InChIKey is OFNDRQPIJIGLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)11-1-5-19-13(20-11)10-2-6-21(8-10)9-14(3-4-14)7-12(22)23/h1,5,10H,2-4,6-9H2,(H,22,23).
What are the key properties of 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid?
2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid has a molecular weight of 329.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 136570150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).